[1-[(1R,2R,3S,5R)-2-[7-(ethylamino)-7-oxohept-2-enyl]-3,5-dihydroxycyclopentyl]-5-phenylpent-1-en-3-yl] 5-nitrooxypentanoate

C30H44N2O8 — CID 66676057

About [1-[(1R,2R,3S,5R)-2-[7-(ethylamino)-7-oxohept-2-enyl]-3,5-dihydroxycyclopentyl]-5-phenylpent-1-en-3-yl] 5-nitrooxypentanoate

[1-[(1R,2R,3S,5R)-2-[7-(ethylamino)-7-oxohept-2-enyl]-3,5-dihydroxycyclopentyl]-5-phenylpent-1-en-3-yl] 5-nitrooxypentanoate (PubChem CID 66676057) has the molecular formula C30H44N2O8 and a molecular weight of 560.69 g/mol. Its IUPAC name is [1-[(1R,2R,3S,5R)-2-[7-(ethylamino)-7-oxohept-2-enyl]-3,5-dihydroxycyclopentyl]-5-phenylpent-1-en-3-yl] 5-nitrooxypentanoate.

Molecular Properties

• Compound Name: [1-[(1R,2R,3S,5R)-2-[7-(ethylamino)-7-oxohept-2-enyl]-3,5-dihydroxycyclopentyl]-5-phenylpent-1-en-3-yl] 5-nitrooxypentanoate
• PubChem CID: 66676057
• Molecular Formula: C30H44N2O8
• Molecular Weight: 560.69 g/mol
• Exact Mass: 560.31
• IUPAC Name: [1-[(1R,2R,3S,5R)-2-[7-(ethylamino)-7-oxohept-2-enyl]-3,5-dihydroxycyclopentyl]-5-phenylpent-1-en-3-yl] 5-nitrooxypentanoate
• SMILES: CCNC(=O)CCCC=CC[C@@H]1[C@@H](C=CC(CCc2ccccc2)OC(=O)CCCCO[N+](=O)[O-])[C@H](O)C[C@@H]1O
• InChI: InChI=1S/C30H44N2O8/c1-2-31-29(35)15-9-4-3-8-14-25-26(28(34)22-27(25)33)20-19-24(18-17-23-12-6-5-7-13-23)40-30(36)16-10-11-21-39-32(37)38/h3,5-8,12-13,19-20,24-28,33-34H,2,4,9-11,14-18,21-22H2,1H3,(H,31,35)/t24?,25-,26-,27+,28-/m1/s1
• InChIKey: PQSNBCZBAZNYML-DPFFOKIGSA-N
• XLogP: 4.08
• TPSA: 148.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 19
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.69
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-[(1R,2R,3S,5R)-2-[7-(ethylamino)-7-oxohept-2-enyl]-3,5-dihydroxycyclopentyl]-5-phenylpent-1-en-3-yl] 5-nitrooxypentanoate?

The IUPAC name of [1-[(1R,2R,3S,5R)-2-[7-(ethylamino)-7-oxohept-2-enyl]-3,5-dihydroxycyclopentyl]-5-phenylpent-1-en-3-yl] 5-nitrooxypentanoate (CID 66676057) is [1-[(1R,2R,3S,5R)-2-[7-(ethylamino)-7-oxohept-2-enyl]-3,5-dihydroxycyclopentyl]-5-phenylpent-1-en-3-yl] 5-nitrooxypentanoate.

What is the SMILES notation for [1-[(1R,2R,3S,5R)-2-[7-(ethylamino)-7-oxohept-2-enyl]-3,5-dihydroxycyclopentyl]-5-phenylpent-1-en-3-yl] 5-nitrooxypentanoate?

The canonical SMILES for [1-[(1R,2R,3S,5R)-2-[7-(ethylamino)-7-oxohept-2-enyl]-3,5-dihydroxycyclopentyl]-5-phenylpent-1-en-3-yl] 5-nitrooxypentanoate is CCNC(=O)CCCC=CC[C@@H]1[C@@H](C=CC(CCc2ccccc2)OC(=O)CCCCO[N+](=O)[O-])[C@H](O)C[C@@H]1O.

What is the InChIKey of [1-[(1R,2R,3S,5R)-2-[7-(ethylamino)-7-oxohept-2-enyl]-3,5-dihydroxycyclopentyl]-5-phenylpent-1-en-3-yl] 5-nitrooxypentanoate?

The InChIKey is PQSNBCZBAZNYML-DPFFOKIGSA-N. The full InChI is InChI=1S/C30H44N2O8/c1-2-31-29(35)15-9-4-3-8-14-25-26(28(34)22-27(25)33)20-19-24(18-17-23-12-6-5-7-13-23)40-30(36)16-10-11-21-39-32(37)38/h3,5-8,12-13,19-20,24-28,33-34H,2,4,9-11,14-18,21-22H2,1H3,(H,31,35)/t24?,25-,26-,27+,28-/m1/s1.

What are the key properties of [1-[(1R,2R,3S,5R)-2-[7-(ethylamino)-7-oxohept-2-enyl]-3,5-dihydroxycyclopentyl]-5-phenylpent-1-en-3-yl] 5-nitrooxypentanoate?

[1-[(1R,2R,3S,5R)-2-[7-(ethylamino)-7-oxohept-2-enyl]-3,5-dihydroxycyclopentyl]-5-phenylpent-1-en-3-yl] 5-nitrooxypentanoate has a molecular weight of 560.69 g/mol, XLogP of 4.08, 19 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[(1R,2R,3S,5R)-2-[7-(ethylamino)-7-oxohept-2-enyl]-3,5-dihydroxycyclopentyl]-5-phenylpent-1-en-3-yl] 5-nitrooxypentanoate is sourced from PubChem (CID 66676057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).